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38 #ifndef INTEGRALS_1EL_POTENTIAL
39 #define INTEGRALS_1EL_POTENTIAL
64 int noOfBasisFuncIndexPairs,
65 bool compute_gradient_also,
77 int noOfBasisFuncIndexPairs,
int noOfSimplePrimitives
Definition: basisinfo.h:93
int degree
Definition: multipole_prep.h:54
Treal template_blas_sqrt(Treal x)
const MMLimitTable & GetMMLimitTable() const
Definition: integral_info.h:110
Definition: multipole.h:51
Code for computing multipole moments, and multipole interaction and translation matrices.
Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributi...
ergo_real * derivatives_wrt_multipole_moments
Definition: integrals_1el_potential.cc:100
int firstChildBoxIndex
Definition: box_system.h:59
int noOfLevels
Definition: box_system.h:74
Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V.
int noOfBasisFuncs
Definition: basisinfo.h:120
Constants for the number pi and some related numbers like sqrt(pi).
Definition: basisinfo.h:50
ergo_real simplePrimVintegral_list(const DistributionSpecStruct *list, int nPrims, const Atom &atom, const IntegralInfo &integralInfo)
Definition: integrals_1el_potential.cc:1556
Compressed sparse row (CSR) matrix functionality.
static ergo_real simplePrimVintegralSingle(const DistributionSpecStruct &prim, const Atom &atom, const IntegralInfo &integralInfo)
Definition: integrals_1el_potential.cc:1545
int originalIndex
Definition: box_system.h:48
Memory allocation/deallocation routines.
#define MAX_MULTIPOLE_DEGREE_BASIC
Definition: multipole_prep.h:48
int totNoOfBoxes
Definition: box_system.h:73
Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy ...
#define LOG_CAT_ERROR
Definition: output.h:47
ergo_real centerCoords[3]
Definition: multipole_prep.h:53
ergo_real centerCoords[3]
x0, y0, z0
Definition: basisinfo.h:54
int basisFuncIdx2
Definition: integrals_1el_potential_prep.h:47
double ergo_real
Definition: realtype.h:69
ergo_real centerOfChargeCoords[3]
Definition: integrals_1el_potential.cc:97
static ergo_real get_distance_3d(const ergo_real *x, const ergo_real *y)
Definition: integrals_1el_potential.cc:105
box_struct_basic * boxList
Definition: box_system.h:76
Code for Boys function evaluation.
int noOfBoxes
Definition: box_system.h:64
BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
Definition: multipole.h:69
ergo_real do_1e_repulsion_integral_using_symb_info(const DistributionSpecStruct &psi, ergo_real pointCharge, const ergo_real *pointChargeCoords, const IntegralInfo &integralInfo)
Definition: integrals_1el_single.cc:189
General functionality related to computation of integrals involving Gaussian basis functions.
Definition: basisinfo.h:112
int getNoOfAtoms() const
Definition: molecule.h:114
int get_product_simple_primitives(const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:268
Simple atom representation by its charge and cartesian coordinates.
Definition: molecule.h:51
box_level_struct levelList[MAX_NO_OF_BOX_LEVELS]
Definition: box_system.h:75
int noOfItems
Definition: box_system.h:56
int basisFuncIdx2
Definition: integrals_1el_potential.cc:455
multipole_struct_large multipole
Definition: integrals_1el_potential.cc:98
Treal template_blas_fabs(Treal x)
#define MAX_MULTIPOLE_DEGREE
Definition: multipole_prep.h:45
ergo_real centerCoords[3]
Definition: box_system.h:54
monomial_info_struct monomial_info
Definition: integral_info.h:105
#define pi
Definition: pi.h:57
int index_2
Definition: basis_func_pair_list_1el.h:50
static int do_interaction_recursive_2(const IntegralInfo &integralInfo, csr_matrix_struct *V_CSR, int noOfBasisFuncIndexPairs, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, const DistributionSpecStructWithIndexes2 *list, int nDistrs, const multipole_struct_small *multipoleList, const ergo_real *maxMomentVectorNormForDistrsList, int maxNoOfMomentsForDistrs, int maxDegreeForDistrs, ergo_real distrExtent, const Atom *atomListReordered, const int *atomPermutation, ergo_real threshold, const atom_box_struct *boxList, MMInteractor &interactor, int boxIndex, int currLevel, int numberOfLevels)
Take care of interaction between list of distrs and box.
Definition: integrals_1el_potential.cc:761
int no_of_monomials_list[MONOMIAL_N_MAX+1]
Definition: monomial_info.h:61
static int get_list_of_distrs_for_V(const BasisInfoStruct &basisInfo, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, int noOfBasisFuncIndexPairs, ergo_real threshold, ergo_real maxCharge, DistributionSpecStructWithIndexes *resultList, int maxCountResult)
Definition: integrals_1el_potential.cc:952
int pairIdx
Definition: integrals_1el_potential.cc:453
ergo_real momentList[MAX_NO_OF_MOMENTS_PER_MULTIPOLE]
Definition: multipole_prep.h:56
Code for computing Euclidean norm of a dense matrix.
int noOfMoments
Definition: multipole_prep.h:55
int getInteractionMatrix(ergo_real dx, ergo_real dy, ergo_real dz, int l_1, int l_2, ergo_real *result_T)
Definition: multipole.cc:293
int monomial_index_list[MONOMIAL_N_MAX+1][MONOMIAL_N_MAX+1][MONOMIAL_N_MAX+1]
Definition: monomial_info.h:62
int get_related_integrals_hermite(const IntegralInfo &integralInfo, const JK::ExchWeights ¶msCAM, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha0, ergo_real resultPreFactor, ergo_real *primitiveIntegralList)
Definition: integrals_hermite.cc:53
Definition: multipole_prep.h:52
int startIndexInBoxList
Definition: box_system.h:65
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals.
int compute_V_and_gradient_linear(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, ergo_real *V_list, int noOfBasisFuncIndexPairs, bool compute_gradient_also, const ergo_real *D_list, ergo_real *gradient_list, ergo_real &result_nuclearRepulsionEnergy)
Definition: integrals_1el_potential.cc:1108
int sort_distr_list(DistributionSpecStructType *list, int n)
Definition: integrals_1el_potential_prep.h:130
DistributionSpecStruct * simplePrimitiveList
Definition: basisinfo.h:123
Definition: box_system.h:46
int simplePrimitiveIndex
Definition: basisinfo.h:94
static int do_interaction_recursive(const IntegralInfo &integralInfo, ergo_real *V_list, int noOfBasisFuncIndexPairs, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, const DistributionSpecStructWithIndexes *list, int nDistrs, const multipole_struct_small *multipoleList, const ergo_real *maxMomentVectorNormForDistrsList, int maxNoOfMomentsForDistrs, int maxDegreeForDistrs, ergo_real distrExtent, const Atom *atomListReordered, const int *atomPermutation, ergo_real threshold, const atom_box_struct *boxList, MMInteractor &interactor, int boxIndex, int currLevel, int numberOfLevels, bool compute_gradient_also, const ergo_real *D_list, ergo_real *result_gradient_list)
Take care of interaction between list of distrs and box.
Definition: integrals_1el_potential.cc:463
void getNuclearRepulsionEnergyGradientContribQuadratic(ergo_real *resultGradient) const
Compute gradient of nuclear repulsion energy w.r.t.
Definition: molecule.cc:111
const int POLY_PRODUCT_MAX_DISTRS
Definition: integrals_general.h:48
std::vector< multipole_struct_small > multipoleList
Definition: integrals_1el_potential_prep.h:71
int get_product_simple_prims(const DistributionSpecStruct &primA_in, const DistributionSpecStruct &primB_in, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:91
Definition: csr_matrix.h:51
void print(int area, const char *routine)
Definition: utilities.h:111
Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution...
#define MAX_NO_OF_MOMENTS_PER_MULTIPOLE
Definition: multipole_prep.h:46
const Atom & getAtom(int i) const
Definition: molecule.h:113
int firstItemIndex
Definition: box_system.h:57
const MultipolePrepManager & GetMultipolePrep() const
Definition: integral_info.h:109
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
ergo_real simplePrimVintegral_list(const DistributionSpecStruct *list, int nPrims, const Atom &atom, const IntegralInfo &integralInfo)
Definition: integrals_1el_potential.cc:1556
Basic OS access utilities.
int ergo_CSR_add_to_element(csr_matrix_struct *csr, int row, int col, ergo_real value)
Definition: csr_matrix.cc:252
#define LOG_CAT_INFO
Definition: output.h:49
Treal template_blas_log(Treal x)
DistributionSpecStruct distr
Definition: integrals_1el_potential_prep.h:45
int noOfMoments
Definition: multipole_prep.h:65
Definition: basisinfo.h:85
Code for 1-electron integrals; dense matrix variant of H_core matrix computation.
int compute_V_hierarchical(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, int noOfBasisFuncIndexPairs, csr_matrix_struct *V_CSR, ergo_real &result_nuclearRepulsionEnergy)
Definition: integrals_1el_potential.cc:1415
int compute_V_hierarchical(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, int noOfBasisFuncIndexPairs, csr_matrix_struct *V_CSR, ergo_real &result_nuclearRepulsionEnergy)
Definition: integrals_1el_potential.cc:1415
Code for setting up basis functions starting from shells.
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
int index_1
Definition: basis_func_pair_list_1el.h:49
box_struct_basic basicBox
Definition: integrals_1el_potential.cc:96
Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson sche...
static void init_multipole_struct_large(multipole_struct_large &boxMultipole, const ergo_real *multipolePointCoords)
Definition: integrals_1el_potential.cc:149
#define LOG_AREA_INTEGRALS
Definition: output.h:60
Definition: integral_info.h:148
int compute_multipole_moments(const IntegralInfo &integralInfo, const DistributionSpecStruct *distr, multipole_struct_small *result)
Definition: multipole.cc:49
int noOfChildBoxes
Definition: box_system.h:58
int degree
Definition: multipole_prep.h:64
Definition: multipole_prep.h:62
static void get_multipole_contribs_for_atom(multipole_struct_large &boxMultipole, ergo_real *multipolePointCoords, const Atom &currAtom, const MMTranslator &translator)
Definition: integrals_1el_potential.cc:117
std::vector< group_struct > groupList
Definition: integrals_1el_potential_prep.h:72
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:55
ergo_real charge
Definition: molecule.h:52
Definition: integrals_1el_potential_prep.h:44
int get_minimum_multipole_degree_needed(ergo_real distance, const multipole_struct_large *boxMultipole, int maxDegreeForDistrs, const ergo_real *maxMomentVectorNormForDistrsList, ergo_real threshold) const
Definition: mm_limit_table.cc:220
Definition: integrals_1el_potential.cc:451
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
Definition: box_system.h:53
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
static ergo_real get_nucl_repulsion_energy_using_multipoles(const Atom *atomListReordered, const int *atomPermutation, ergo_real threshold, const atom_box_struct *boxList, MMInteractor &interactor, int boxIndex1, int boxIndex2, int currLevel, int numberOfLevels)
Definition: integrals_1el_potential.cc:1006
std::vector< DistributionSpecStructWithIndexes2 > distrList
Definition: integrals_1el_potential_prep.h:70
Definition: box_system.h:71
ergo_real momentList[MAX_NO_OF_MOMENTS_PER_MULTIPOLE_BASIC]
Definition: multipole_prep.h:66
const Atom * getAtomListPtr() const
Definition: molecule.h:112
int getTranslationMatrix(ergo_real dx, ergo_real dy, ergo_real dz, int l_1, int l_2, ergo_real *result_W) const
Definition: multipole.cc:146
ergo_real width
Definition: box_system.h:55
ergo_real * multipole_moment_derivatives
Definition: integrals_1el_potential.cc:99
static ergo_real distance(const ergo_real *a, const ergo_real *b)
Coomputes distance between two points, they do not need to be of the Vector3D type.
Definition: dft_common.cc:526
int setup_multipole_maxAbsMomentList(multipole_struct_large *multipole)
Definition: multipole.cc:418
Definition: basis_func_pair_list_1el.h:48
ergo_real coords[3]
Definition: molecule.h:53
int compute_V_and_gradient_linear(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, ergo_real *V_list, int noOfBasisFuncIndexPairs, bool compute_gradient_also, const ergo_real *D_list, ergo_real *result_gradient_list, ergo_real &result_nuclearRepulsionEnergy)
Definition: integrals_1el_potential.cc:1108
int basisFuncIdx1
Definition: integrals_1el_potential.cc:454
int multiply_by_hermite_conversion_matrix_from_right(int n1max, int n2max, ergo_real a, ergo_real *A, ergo_real *result) const
Definition: integral_info.cc:253
static int create_nuclei_mm_tree(const IntegralInfo &integralInfo, int nAtoms, const Atom *atomList, ergo_real boxSize, BoxSystem &boxSystem, atom_box_struct **return_boxList, int *return_numberOfLevels, Atom **return_atomListReordered, int *return_atomPermutation, bool compute_gradient_also)
Definition: integrals_1el_potential.cc:159
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
MMLimitTable class used to predict the magnitude of contributions when using truncated multipole expa...
std::vector< maxMomentVectorNormStruct > maxMomentVectorNormList
Definition: integrals_1el_potential_prep.h:73
int compute_V_matrix_full(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, int nAtoms, const Atom *atomList, ergo_real threshold, ergo_real *result)
Definition: integrals_1el_potential.cc:1570
void organize_distrs_for_V(const IntegralInfo &integralInfo, SetOfDistrsForV &setOfDistrsForV, const std::vector< DistributionSpecStructWithIndexes2 > &inputList, ergo_real threshold, ergo_real maxCharge)
Definition: integrals_1el_potential_prep.cc:141
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
int compute_V_matrix_full(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, int nAtoms, const Atom *atomList, ergo_real threshold, ergo_real *result)
Definition: integrals_1el_potential.cc:1570
Time-measuring class.
Definition: utilities.h:80
Functionality for writing output messages to a text file.
int basisFuncIdx1
Definition: integrals_1el_potential_prep.h:46
Definition: integrals_1el_potential_prep.h:69
Definition: integrals_1el_potential.cc:95
int create_box_system(box_item_struct *itemList, int noOfItems, ergo_real toplevelBoxSize)
Creates the box system.
Definition: box_system.cc:74
DistributionSpecStruct distr
Definition: integrals_1el_potential.cc:452